public static Molecule GetPeptideMolecule(string aaseq)
{
Dictionary <char, int> counts = new Dictionary <char, int>();
foreach (char c in aaseq)
{
if (!LetterToAa.ContainsKey(c))
{
return(null);
}
if (!counts.ContainsKey(c))
{
counts.Add(c, 0);
}
counts[c]++;
}
char[] keys = counts.Keys.ToArray();
Molecule[] mol = new Molecule[keys.Length + 1];
int[] n = new int[keys.Length + 1];
for (int i = 0; i < keys.Length; i++)
{
mol[i] = letterToAa[keys[i]];
n[i] = counts[keys[i]];
}
mol[keys.Length] = new Molecule("H2O");
n[keys.Length] = 1;
return(Molecule.Sum(mol, n));
}
public Molecule GetMolecule()
{
Molecule[] x = new Molecule[ModificationTypes.Length];
for (int i = 0; i < x.Length; i++)
{
Modification mod = Tables.ModificationList[ModificationTypes[i]];
x[i] = mod.GetMolecule();
}
return(Molecule.Sum(x, ModificationCounts));
}